NSF Logo DOE Logo NIST Logo DARPA Logo ONR Logo AFOSR Logo ONR Logo

Workshop on Applications of Molecular and Materials Modeling: PreliminaryFindings of the International Comparative Study

The following viewgraphs are from the presentations given by the WTEC panelmembers at the workshop on Applications of Molecular and Materials Modeling:Preliminary Findings of the International Comparative Study. This workshopoccured on March 14th, 2000. These slides represent interim results from thestudy, and as such are subject to change. Any opinions, findings, andconclusions or recommendations expressed in this material are those of theauthors and do not necessarily reflect the views of the United StatesGovernment, the authors' parent institutions, or Loyola College.

To reserve a copy of the final report at pre-publication prices or for moreinformation on these studies, please send email to Trina Foley: mailto:tfoley@itri.loyola.edu



  1. Introduction to WTEC (R.D. Shelton)
  2. Executive Summary (P.R. Westmoreland)
  3. Science: Electronic Structure, Thermochemistry,Kinetics (K. Morokuma)
  4. Science: Molecular Simulations (P.T.Cummings)
  5. Applications: The Chemical Process Industries(A.M. Chaka)
  6. Applications: Pharmaceuticals (P.A. Kollman)
  7. Applications: Materials (P. Vashishta)
  8. Applications: Catalysis (M. Neurock)
  9. Infrastructure for Modeling (E.B. Stechel)
  10. Review of Preliminary Conclusions (P.R.Westmoreland)

Presented: 14 March 2000